chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride

C22H24Cl2CrS — CID 172758610

IUPACchromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride
SMILESCc1[cH-]c(C)c(C)c1C.[Cl-].[Cl-].[Cr+4].[c-]1ccccc1CSc1ccccc1
InChIInChI=1S/C13H11S.C9H13.2ClH.Cr/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-6-5-7(2)9(4)8(6)3;;;/h1-7,9-10H,11H2;5H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyUKPRRFLBQJVSNV-UHFFFAOYSA-L
MW443.40 g/mol
LogP0.42
Rot. Bonds3

About chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride

chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride (PubChem CID 172758610) has the molecular formula C22H24Cl2CrS and a molecular weight of 443.40 g/mol. Its IUPAC name is chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namechromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride
PubChem CID172758610
Molecular FormulaC22H24Cl2CrS
Molecular Weight443.40 g/mol
Exact Mass442.04
IUPAC Namechromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride
SMILESCc1[cH-]c(C)c(C)c1C.[Cl-].[Cl-].[Cr+4].[c-]1ccccc1CSc1ccccc1
InChIInChI=1S/C13H11S.C9H13.2ClH.Cr/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-6-5-7(2)9(4)8(6)3;;;/h1-7,9-10H,11H2;5H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyUKPRRFLBQJVSNV-UHFFFAOYSA-L
XLogP0.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride (CID 172758610) is chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride is Cc1[cH-]c(C)c(C)c1C.[Cl-].[Cl-].[Cr+4].[c-]1ccccc1CSc1ccccc1.
What is the InChIKey of chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride?
The InChIKey is UKPRRFLBQJVSNV-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H11S.C9H13.2ClH.Cr/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-6-5-7(2)9(4)8(6)3;;;/h1-7,9-10H,11H2;5H,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride?
chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride has a molecular weight of 443.40 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(4+);phenylsulfanylmethylbenzene;1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 172758610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).